Pontemazine A
| Internal ID | 4c92f1ef-a91f-47bb-8d6c-d98ad8778535 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-[(2-carbamoylanilino)methyl]-9-methoxyphenazine-1-carboxamide |
| SMILES (Canonical) | COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)N)CNC4=CC=CC=C4C(=O)N |
| SMILES (Isomeric) | COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)N)CNC4=CC=CC=C4C(=O)N |
| InChI | InChI=1S/C22H19N5O3/c1-30-17-10-9-12(11-25-15-7-3-2-5-13(15)21(23)28)18-20(17)27-19-14(22(24)29)6-4-8-16(19)26-18/h2-10,25H,11H2,1H3,(H2,23,28)(H2,24,29) |
| InChI Key | GEFDDKNOOFDCEX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H19N5O3 |
| Molecular Weight | 401.40 g/mol |
| Exact Mass | 401.14878949 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL3629055 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | - | 0.7784 | 77.84% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4820 | 48.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9566 | 95.66% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8430 | 84.30% |
| P-glycoprotein inhibitior | + | 0.7005 | 70.05% |
| P-glycoprotein substrate | + | 0.6116 | 61.16% |
| CYP3A4 substrate | + | 0.5207 | 52.07% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | + | 0.6691 | 66.91% |
| CYP2C9 inhibition | + | 0.5692 | 56.92% |
| CYP2C19 inhibition | + | 0.5898 | 58.98% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | + | 0.8316 | 83.16% |
| CYP2C8 inhibition | + | 0.8093 | 80.93% |
| CYP inhibitory promiscuity | + | 0.7572 | 75.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6043 | 60.43% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.8567 | 85.67% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7008 | 70.08% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.9383 | 93.83% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6230 | 62.30% |
| Acute Oral Toxicity (c) | III | 0.7697 | 76.97% |
| Estrogen receptor binding | + | 0.8621 | 86.21% |
| Androgen receptor binding | + | 0.8581 | 85.81% |
| Thyroid receptor binding | + | 0.7381 | 73.81% |
| Glucocorticoid receptor binding | + | 0.8205 | 82.05% |
| Aromatase binding | - | 0.5317 | 53.17% |
| PPAR gamma | + | 0.6738 | 67.38% |
| Honey bee toxicity | - | 0.8983 | 89.83% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | - | 0.7877 | 78.77% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.94% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.46% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.33% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.26% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.71% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 90.04% | 85.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.89% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.79% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.06% | 97.36% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 89.01% | 90.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.71% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.50% | 96.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.86% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.14% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 81.61% | 97.50% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 80.74% | 95.39% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.49% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122193981 |
| LOTUS | LTS0060141 |
| wikiData | Q104167086 |